PFU

(1S)-1,4-anhydro-1-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-5-O-phosphono-D-ribitol

Created:2010-04-13
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count36
Chiral Atom Count4
Bond Count37
Aromatic Bond Count5
2D diagram of PFU

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Chemical Component Summary

Name(1S)-1,4-anhydro-1-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-5-O-phosphono-D-ribitol
SynonymsPyrazofurin Monophosphate
Systematic Name (OpenEye OEToolkits)[(2R,3S,4R,5S)-5-(5-aminocarbonyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
FormulaC9 H14 N3 O9 P
Molecular Weight339.196
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N)c1c(O)c(nn1)C2OC(COP(=O)(O)O)C(O)C2O
SMILESCACTVS3.370NC(=O)c1[nH]nc([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1O
SMILESOpenEye OEToolkits1.7.0C(C1C(C(C(O1)c2c(c([nH]n2)C(=O)N)O)O)O)OP(=O)(O)O
Canonical SMILESCACTVS3.370 NC(=O)c1[nH]nc([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1O
Canonical SMILESOpenEye OEToolkits1.7.0 C([C@@H]1[C@H]([C@H]([C@@H](O1)c2c(c([nH]n2)C(=O)N)O)O)O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C9H14N3O9P/c10-9(16)4-6(14)3(11-12-4)8-7(15)5(13)2(21-8)1-20-22(17,18)19/h2,5,7-8,13-15H,1H2,(H2,10,16)(H,11,12)(H2,17,18,19)/t2-,5-,7-,8+/m1/s1
InChIKeyInChI1.03 CUHDHRMGDRLFLH-FLLFQEBCSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1164953
PubChem 54729808, 135566518
ChEMBL CHEMBL1164953